Molecule

ID:83590

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
InChIKey
LDSIOPGMLLPSSR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)[N+](=O)[O-]
Isomeric Smiles
Nc1cc(c(cc1)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6883398
LogD (pH = 7.4)
1.6883487
Log P
1.6883488
Molar Refractivity
41.8837
Polarizability
15.341019
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.482012
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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